N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 685914
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)C)c1ccccc1)c1occc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H15N5O3/c1-12-20-10-14(17(22-12)13-6-3-2-4-7-13)18(25)21-11-16-23-19(27-24-16)15-8-5-9-26-15/h2-10H,11H2,1H3,(H,21,25)
• InChIKey: MDIBVMGGPVSCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7404308
• LogD (pH = 7.4): 2.740593
• Log P: 2.7405953
• 摩尔折射率: 108.3179 cm^3
• 极化性: 37.804413 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5